Malmodin Daniel, Bay Nord Anders, Zafar Huma, Paulson Linda, Karlsson B Göran, Naluai Åsa Torinsson
Swedish NMR Centre at the University of Gothenburg, SE-405 30 Gothenburg, Sweden.
National Bioinformatics Infrastructure Sweden (NBIS), University of Gothenburg, SE-405 30 Gothenburg, Sweden.
ACS Omega. 2024 Nov 27;9(49):48727-48737. doi: 10.1021/acsomega.4c08215. eCollection 2024 Dec 10.
The preanalytical handling of plasma, how it is drawn, processed, and stored, influences its composition. Samples in biobanks often lack this information and, consequently, important information about their quality. Especially metabolite concentrations are affected by preanalytical handling, making conclusions from metabolomics studies particularly sensitive to misinterpretations. The perturbed metabolite profile, however, also offers an attractive choice for assessing the preanalytical history from the measured data. Here we show that it is possible using Orthogonal Projections to Latent Structures Discriminative Analysis to divide plasma NMR data into a multivariate "original sample space" suitable for further less biased metabolomics analysis and an orthogonal "preanalytical handling space" describing the changes occurring from preanalytical mishandling. Apart from confirming established preanalytical effects on metabolite levels, e.g., the consequent changes in glucose, lactate, ornithine, and pyruvate, the sample preparation protocol involved methanol precipitation which allowed the observation of reversible changes in short-chain fatty acid concentrations as a function of temperature.
血浆的分析前处理，包括采集方式、处理过程和储存条件，都会影响其成分。生物样本库中的样本往往缺少这些信息，因此也缺乏关于其质量的重要信息。特别是代谢物浓度会受到分析前处理的影响，这使得代谢组学研究得出的结论特别容易产生误解。然而，受干扰的代谢物谱也为从测量数据评估分析前历史提供了一个有吸引力的选择。在此我们表明，使用正交投影到潜在结构判别分析，可以将血浆核磁共振数据分为一个适合进一步进行偏差较小的代谢组学分析的多变量“原始样本空间”和一个描述分析前处理不当所导致变化的正交“分析前处理空间”。除了证实已确定的分析前处理对代谢物水平的影响，例如葡萄糖、乳酸、鸟氨酸和丙酮酸随之发生的变化外，样本制备方案涉及甲醇沉淀，这使得能够观察到短链脂肪酸浓度随温度的可逆变化。
